This book begins by providing a simplified version of the computational quantum chemistry sufficient to calculate the wavefunctions that are the basic input of NG-QTAIM. Enough basic (scalar) QTAIM theory is provided to understand the later chapters. In addition, our developments of scalar QTAIM are presented and activities at various levels of difficulty are provided for the readership to facilitate understanding. The topological origins of Quantum Theory of Atoms in Molecules (QTAIM) before explaining the highlights and consequences of the developments of Next-Generation QTAIM (NG-QTAIM) that is a 3-D vector-based realization of QTAIM. The book compiles all developments and extensions of Next-Generation QTAIM in one place for easy reference for those engaged in theoretical/computational chemistry. Essential insights into molecular switch functioning not available from the energy barrier or any scalar measures are presented along with a new measure to assess the efficiency of rotary molecular motors. The book also discusses how the treatment of external forces such as electric fields and laser irradiation is included in NG-QTAIM. This book benefits theoretical/computational chemists/physics/engineers, students (graduate and undergraduate) and chemical/pharmaceutical industry researchers who carry out chemical computations in universities and industries. Where appropriate, Target Learning Outcomes and Further Reading are provided along with a list of the scientific goals to be addressed in addition to a glossary table in the summary sections. Where applicable each chapter concludes by outlining benefits, limitations and suggestions for further investigations. All our NG-QTAIM publications are available as pre-prints in the form of .pdf files along with the corresponding supplementary materials at our BEACON website www.beaconresearch.org.

Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed. Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties. - Provides a contemporary review of the extensions and application of QTAIM methods - Compiles all extensions of QTAIM in one place for easy reference - Includes a chapter with an Introduction to Quantum Chemistry - Presents complex information at a level accessible to those engaged in theoretical/computational chemistry

A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules. In this book, the authors present the doubly hybrid density functionals (DHDFs), which dramatically improve the accuracy for predictions of critical properties by including the role of the virtual (unoccupied) orbitals. The authors not only discuss the theoretical bases of three classes of DHDFs but also demonstrate their performance using some well-established benchmarking data sets.

Quantum Sensing at the Interface of Nanotechnology Integrated Microfluidics provides broad multidisciplinary coverage of innovative quantum sensing technologies suitable to industries in the engineering, biomedical, healthcare and environmental sectors. Sections discuss emerging quantum sensing and with an introduction to microfluidic devices, smart sensors, the role of nanotechnology, smart sensing, and the role of quantum technology and artificial intelligence for nano-enabled microfluidics. Sensing technologies and nano-enabled microfluidics and their biomedical and industrial applications are explored. This will be a useful resource for those in research and industry interested in biotechnology, nanotechnology, sensing technology and their applications in multidisciplinary fields. - Provides an introduction to the types of microfluidic devices, smart sensors, and the role of nanotechnology - Covers smart sensing for multidisciplinary sectors - Explores the challenges and prospects of nano-microfluidics systems

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Atomic, molecular, and optical (AMO) science illustrates powerfully the ties of fundamental physics to society. Its very name comes from three of the twentieth century's greatest advances: the establishment of the atom as the building block of matter; the development of quantum mechanics, which made it possible to understand the inner workings of atoms and molecules; and the invention of the laser. Advances made possible by the scientists in this field touch almost every sphere of societal importance in the past century. Navigation by the stars gave way to navigation by clocks, which in turn has given way to today's navigation by atomic clocks. Laser surgery has replaced the knife for the most delicate operations. Homeland security relies on a multitude of screening technologies based on AMO research to detect toxins in the air and hidden weapons in luggage or on persons, to name a few. New drugs are now designed with the aid of x-ray scattering to determine their structure at the molecular level using AMO-based precision measurement techniques. And the global economy depends critically on high-speed telecommunication by laser light sent over thin optical fibers encircling the globe. AMO scientists are proud of their central role in science and society in the twentieth century, and they have been rewarded with numerous Nobel prizes over the past decade, including the 2005 prize in physics. But in this report we look to the future. The National Research Council of the National Academies has undertaken a study of opportunities in atomic, molecular, and optical (AMO) science and technology over roughly the next decade. The committee carrying out the AMO 2010 study, has been asked to assess the state of AMO science, emphasizing recent accomplishments and identifying new and compelling scientific questions. The six grand challenges, summarized below, will each form a chapter of the committee's final report: What is the nature of physical law? What happens at the lowest temperatures in the universe? What happens when we turn up the power? Can we control the inner workings of a molecule? How will we control and exploit the nanoworld? What lies beyond Moore's law? Controlling the Quantum World of Atoms, Molecules, and Photons: An Interim Report provides a preview of the final document. It summarizes the committee's opinion on the key opportunities in forefront AMO science and in closely related critical technologies and discusses some of the broad-scale conclusions of the final report. It also identifies how AMO science supports national R&D priorities.

Volume 1: General Introduction to Molecular Sciences Volume 2: Physical Aspects of Molecular Systems Volume 3: Electronic Structure and Chemical Reactivity Volume 4: Molecular Phenomena in Biological Sciences

Volume 1: General Introduction to Molecular Sciences Volume 2: Physical Aspects of Molecular Systems Volume 3: Electronic Structure and Chemical Reactivity Volume 4: Molecular Phenomena in Biological Sciences

The field of atomic, molecular, and optical (AMO) science underpins many technologies and continues to progress at an exciting pace for both scientific discoveries and technological innovations. AMO physics studies the fundamental building blocks of functioning matter to help advance the understanding of the universe. It is a foundational discipline within the physical sciences, relating to atoms and their constituents, to molecules, and to light at the quantum level. AMO physics combines fundamental research with practical application, coupling fundamental scientific discovery to rapidly evolving technological advances, innovation and commercialization. Due to the wide-reaching intellectual, societal, and economical impact of AMO, it is important to review recent advances and future opportunities in AMO physics. Manipulating Quantum Systems: An Assessment of Atomic, Molecular, and Optical Physics in the United States assesses opportunities in AMO science and technology over the coming decade. Key topics in this report include tools made of light; emerging phenomena from few- to many-body systems; the foundations of quantum information science and technologies; quantum dynamics in the time and frequency domains; precision and the nature of the universe, and the broader impact of AMO science.